logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


CHEMDIV-ZINC03635061

 MMsINC code: MMs00912559
Type: Ionized
Formula: C17H14NO4-
SMILES:   O=C1N(c2ccccc2C(=O)[O-])C(=O)C2C3CC(C=C3)C12C
InChI:   InChI=1/C17H15NO4/c1-17-10-7-6-9(8-10)13(17)14(19)18(16(17)22)12-5-3-2-4-11(12)15(20)21/h2-7,9-10,13H,8H2,1H3,(H,20,21)/p-1/t9-,10+,13+,17+/m0/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=85.3478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.302 g/mol  logS: -2.79339  SlogP: 0.7517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180956  Sterimol/B1: 2.44164  Sterimol/B2: 3.63187  Sterimol/B3: 5.61387
  Sterimol/B4: 5.88219  Sterimol/L: 13.2385 
 
 Surface and Volume Properties
  Accessible surface: 475.816  Positive charged surface: 255.307  Negative charged surface: 220.508  Volume: 267.125
  Hydrophobic surface: 322.518  Hydrophilic surface: 153.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs00912558
CHEMDIV-ZINC03635061